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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C3 | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -328.685424 |
| Energy at 298.15K | -328.680223 |
| HF Energy | -328.525718 |
| Nuclear repulsion energy | 61.691344 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3088 | 2948 | 5.19 | |||
| 2 | A1 | 2198 | 2099 | 62.87 | |||
| 3 | A1 | 1413 | 1349 | 12.77 | |||
| 4 | A1 | 949 | 906 | 273.78 | |||
| 5 | A1 | 691 | 659 | 4.73 | |||
| 6 | A2 | 186 | 177 | 0.00 | |||
| 7 | E | 3170 | 3027 | 7.85 | |||
| 7 | E | 3170 | 3027 | 7.85 | |||
| 8 | E | 2198 | 2099 | 155.08 | |||
| 8 | E | 2198 | 2099 | 155.08 | |||
| 9 | E | 1565 | 1495 | 5.41 | |||
| 9 | E | 1565 | 1495 | 5.41 | |||
| 10 | E | 979 | 935 | 42.17 | |||
| 10 | E | 979 | 935 | 42.17 | |||
| 11 | E | 961 | 917 | 87.97 | |||
| 11 | E | 961 | 917 | 87.97 | |||
| 12 | E | 538 | 513 | 18.43 | |||
| 12 | E | 538 | 513 | 18.43 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.277 |
| Si2 | 0.000 | 0.000 | 0.651 |
| H3 | 0.000 | -1.025 | -1.662 |
| H4 | -0.888 | 0.513 | -1.662 |
| H5 | 0.888 | 0.513 | -1.662 |
| H6 | 0.000 | 1.406 | 1.178 |
| H7 | -1.218 | -0.703 | 1.178 |
| H8 | 1.218 | -0.703 | 1.178 |
| C1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.9286 | 1.0949 | 1.0949 | 1.0949 | 2.8297 | 2.8297 | 2.8297 | Si2 | 1.9286 | 2.5297 | 2.5297 | 2.5297 | 1.5018 | 1.5018 | 1.5018 | H3 | 1.0949 | 2.5297 | 1.7759 | 1.7759 | 3.7384 | 3.1064 | 3.1064 | H4 | 1.0949 | 2.5297 | 1.7759 | 1.7759 | 3.1064 | 3.1064 | 3.7384 | H5 | 1.0949 | 2.5297 | 1.7759 | 1.7759 | 3.1064 | 3.7384 | 3.1064 | H6 | 2.8297 | 1.5018 | 3.7384 | 3.1064 | 3.1064 | 2.4359 | 2.4359 | H7 | 2.8297 | 1.5018 | 3.1064 | 3.1064 | 3.7384 | 2.4359 | 2.4359 | H8 | 2.8297 | 1.5018 | 3.1064 | 3.7384 | 3.1064 | 2.4359 | 2.4359 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | Si2 | H6 | 110.537 | C1 | Si2 | H7 | 110.537 | |
| C1 | Si2 | H8 | 110.537 | Si2 | C1 | H3 | 110.533 | |
| Si2 | C1 | H4 | 110.533 | Si2 | C1 | H5 | 110.533 | |
| H3 | C1 | H4 | 108.389 | H3 | C1 | H5 | 108.389 | |
| H4 | C1 | H5 | 108.388 | H6 | Si2 | H7 | 108.384 | |
| H6 | Si2 | H8 | 108.384 | H7 | Si2 | H8 | 108.384 |
Electronic state